N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide

C23H27N3O3S — CID 22778343

IUPACN-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)COc3ccc(C(C)CC)cc3)cc2s1
InChIInChI=1S/C23H27N3O3S/c1-4-6-21(27)26-23-25-19-12-9-17(13-20(19)30-23)24-22(28)14-29-18-10-7-16(8-11-18)15(3)5-2/h7-13,15H,4-6,14H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeyCTJDBIMBQDRPQD-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.57
Rot. Bonds9

About N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide

N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 22778343) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
PubChem CID22778343
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)COc3ccc(C(C)CC)cc3)cc2s1
InChIInChI=1S/C23H27N3O3S/c1-4-6-21(27)26-23-25-19-12-9-17(13-20(19)30-23)24-22(28)14-29-18-10-7-16(8-11-18)15(3)5-2/h7-13,15H,4-6,14H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeyCTJDBIMBQDRPQD-UHFFFAOYSA-N
XLogP5.57
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 53269183
N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22776248
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 53269191
2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 46742320
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1075302
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-butoxyphenyl)acetamide
CID 9319776
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 3160184
N-[4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202439
2-(4-butan-2-ylphenoxy)-N-(2-naphthalen-1-ylbenzotriazol-5-yl)acetamide
CID 22782534
2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 53269143
N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide
CID 46290875

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide (CID 22778343) is N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(NC(=O)COc3ccc(C(C)CC)cc3)cc2s1.
What is the InChIKey of N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is CTJDBIMBQDRPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-6-21(27)26-23-25-19-12-9-17(13-20(19)30-23)24-22(28)14-29-18-10-7-16(8-11-18)15(3)5-2/h7-13,15H,4-6,14H2,1-3H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide?
N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 425.55 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 22778343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).